5-methyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-1,3-thiazole

C17H20BN3O2S — CID 140798386

IUPAC5-methyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-1,3-thiazole
SMILESCc1cnc(-n2ncc3ccc(B4OC(C)(C)C(C)(C)O4)cc32)s1
InChIInChI=1S/C17H20BN3O2S/c1-11-9-19-15(24-11)21-14-8-13(7-6-12(14)10-20-21)18-22-16(2,3)17(4,5)23-18/h6-10H,1-5H3
InChIKeyJLJCXWSUWRSULT-UHFFFAOYSA-N
MW341.25 g/mol
LogP3.09
Rot. Bonds2

About 5-methyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-1,3-thiazole

5-methyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-1,3-thiazole (PubChem CID 140798386) has the molecular formula C17H20BN3O2S and a molecular weight of 341.25 g/mol. Its IUPAC name is 5-methyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name5-methyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-1,3-thiazole
PubChem CID140798386
Molecular FormulaC17H20BN3O2S
Molecular Weight341.25 g/mol
Exact Mass341.14
IUPAC Name5-methyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-1,3-thiazole
SMILESCc1cnc(-n2ncc3ccc(B4OC(C)(C)C(C)(C)O4)cc32)s1
InChIInChI=1S/C17H20BN3O2S/c1-11-9-19-15(24-11)21-14-8-13(7-6-12(14)10-20-21)18-22-16(2,3)17(4,5)23-18/h6-10H,1-5H3
InChIKeyJLJCXWSUWRSULT-UHFFFAOYSA-N
XLogP3.09
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-1,3-thiazole?
The IUPAC name of 5-methyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-1,3-thiazole (CID 140798386) is 5-methyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-1,3-thiazole.
What is the SMILES notation for 5-methyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-1,3-thiazole?
The canonical SMILES for 5-methyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-1,3-thiazole is Cc1cnc(-n2ncc3ccc(B4OC(C)(C)C(C)(C)O4)cc32)s1.
What is the InChIKey of 5-methyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-1,3-thiazole?
The InChIKey is JLJCXWSUWRSULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BN3O2S/c1-11-9-19-15(24-11)21-14-8-13(7-6-12(14)10-20-21)18-22-16(2,3)17(4,5)23-18/h6-10H,1-5H3.
What are the key properties of 5-methyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-1,3-thiazole?
5-methyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-1,3-thiazole has a molecular weight of 341.25 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-1,3-thiazole is sourced from PubChem (CID 140798386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).